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Inherent Properties, Identifiers and References
ChemSpider ID: 9060374
Empirical Formula: C31H32N2O2
Molecular Weight: 464.598
Nominal Mass: 464 Da
Average Mass: 464.598 Da
Monoisotopic Mass: 464.246378 Da
Quick Links: Permalink Similar Isomers
Systematic Name: (4aR,6R,7R)-N-benzyl-2-oxo-7-phenyl-1-[(1R)-1-phenylethyl]-3,4,4a​,5,6,7-hexahydroquinoline-6-carboxamide
SMILES: O=C(NCc1ccccc1)[C@H]3[C@@H](/C=C2/N(C(=O)CC[C@@H]2C3)[C@@H](c4ccc​cc4)C)c5ccccc5
InChI: InChI=1/C31H32N2O2/c1-22(24-13-7-3-8-14-24)33-29-20-27(25-15-9-4-​10-16-25)28(19-26(29)17-18-30(33)34)31(35)32-21-23-11-5-2-6-12-23​/h2-16,20,22,26-28H,17-19,21H2,1H3,(H,32,35)/t22-,26-,27+,28-/m1/​s1
InChIKey: KIVLFPSROLSKEA-HLJLCZKJBG
Associated Data Sources and Commercial Suppliers
(Details...) Predicted Properties
LogP: ACD/LogP: 5.80
XLogP: 5.10
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 5.8 ACD/LogD (pH 7.4): 5.8
ACD/BCF (pH 5.5): 14936.87 ACD/BCF (pH 7.4): 14936.89
ACD/KOC (pH 5.5): 33847.18 ACD/KOC (pH 7.4): 33847.21
#H bond acceptors: 4 #H bond donors: 1
#Freely Rotating Bonds: 6 Polar Surface Area: 40.62 Å2
Index of Refraction: 1.642 Molar Refractivity: 139.64 cm3
Molar Volume: 386.4 cm3 Polarizability: 55.36 10-24cm3
Surface Tension: 55.3 dyne/cm Density: 1.2 g/cm3
Flash Point: 391.8 °C Enthalpy of Vaporization: 105.76 kJ/mol
Boiling Point: 724.2 °C at 760 mmHg Vapour Pressure: 7.98E-21 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-016  (Modified Grain method)
    Subcooled liquid VP: 9.45E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02291
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015107 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.644E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -11.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3856
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0552  (months      )
   Biowin4 (Primary Survey Model) :   3.5344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2781
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5664
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.26E-010 Pa (9.45E-013 mm Hg)
  Log Koa (Koawin est  ): 17.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+004 
       Octanol/air (Koa) model:  5.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2123 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.348E+007
      Log Koc:  7.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.556 (BCF = 3600)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+010  hours   (1.352E+009 days)
    Half-Life from Model Lake : 3.539E+011  hours   (1.475E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0184          1.35         1000       
   Water     5.07            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 3.09e+003 hr